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Metal-organic frameworks (MOFs) are highly porous and versatile materials studied extensively for applications such as carbon capture and water harvesting. However, computing phonon-mediated properties in MOFs, like thermal expansion and…
Metal-organic frameworks (MOFs) are crystalline materials consisting of metal centers and organic linkers forming open and porous structures. They have been extensively studied due to various possible applications exploiting their large…
Metal-organic frameworks show both fundamental interest and great promise for applications in adsorption-based technologies, such as the separation and storage of gases. The flexibility and complexity of the molecular scaffold poses a…
Metal-organic frameworks (MOFs) are an incredibly diverse group of highly porous hybrid materials, which are interesting for a wide range of possible applications. For a reliable description of many of their properties accurate…
Knowledge of lattice anharmonicity is essential to elucidate distinctive thermal properties in crystalline solids. Yet, accurate \textit{ab initio} investigations of lattice anharmonicity encounter difficulties owing to the cumbersome…
Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite advances in computational materials science, most predictions…
Understanding how structural flexibility affects the properties of metal-organic frameworks (MOFs) is crucial for the design of better MOFs for targeted applications. Flexible MOFs can be studied with molecular dynamics simulations, whose…
Phonons crucially impact a variety of properties of organic semiconductor materials. For instance, charge- and heat transport depend on low-frequency phonons, while for other properties, such as the free energy, especially high-frequency…
There has been an ongoing race for the past several years to develop the best universal machinelearning interatomic potential. This progress has led to increasingly accurate models for predictingenergy, forces, and stresses, combining…
While the vibrational thermodynamics of materials with small anharmonicity at low temperatures has been understood well based on the harmonic phonons approximation; at high temperatures, this understanding must accommodate how phonons…
In this Tutorial, we describe the use of the quasiharmonic approximation and first-principles density functional theory (DFT) to calculate and analyze the thermal expansion of insulating solids. We discuss the theory underlying the…
Understanding the anharmonic phonon properties of crystal compounds -- such as phonon lifetimes and thermal conductivities -- is essential for investigating and optimizing their thermal transport behaviors. These properties also impact…
We here introduce a Fortran code that computes anharmonic free energy of solids from first-principles based on our phonon quasiparticle approach. In this code, phonon quasiparticle properties, i.e., renormalized phonon frequencies and…
Atomic undercoordination, charge injection, mechanical and thermal activation mediate the properties of a material intrinsically by bond relaxation from one equilibrium to another while the phonon spectrometrics probes the ever-unexpected…
Studying the physical properties of materials under high pressure and temperature through experiments is difficult. Theoretical simulations can compensate for this deficiency. Currently, large-scale simulations using machine learning force…
Metal-organic Frameworks (MOFs) have emerged as potential candidates for direct air capture (DAC) of green house gases and water. Thermal properties of MOFs, such as their heat capacity, are used to determine the energy penalty associated…
The structural, dynamical, and thermodynamical properties of diamond, graphite and layered derivatives (graphene, rhombohedral graphite) are computed using a combination of density-functional theory (DFT) total-energy calculations and…
Anomalous thermal expansion behaviour of several open frame-work compounds has been extensively investigated using the techniques of inelastic neutron scattering and lattice dynamics. These compounds involve increasing level of structural…
Metal-organic frameworks often display large positive or negative thermal expansion coefficients. MOF-74, a material envisioned for many applications does not display such a behavior. For this system, temperature-dependent x-ray diffraction…
We report first-principles calculations of the phonon dispersion spectrum, thermal expansion, and heat capacity of uranium dioxide. The so-called direct method, based on the quasiharmonic approximation, is used to calculate the phonon…